6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C21H19ClN4O3S — CID 117056926

IUPAC6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cc(Cl)ccc1OC
InChIInChI=1S/C21H19ClN4O3S/c1-4-17(27)25-15-8-6-5-7-13(15)18-19(28)23-21(30-3)24-26(18)20(25)14-11-12(22)9-10-16(14)29-2/h5-11,20H,4H2,1-3H3
InChIKeyHBWQGBAUKPJTFC-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.19
Rot. Bonds4

About 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056926) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056926
Molecular FormulaC21H19ClN4O3S
Molecular Weight442.93 g/mol
Exact Mass442.09
IUPAC Name6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cc(Cl)ccc1OC
InChIInChI=1S/C21H19ClN4O3S/c1-4-17(27)25-15-8-6-5-7-13(15)18-19(28)23-21(30-3)24-26(18)20(25)14-11-12(22)9-10-16(14)29-2/h5-11,20H,4H2,1-3H3
InChIKeyHBWQGBAUKPJTFC-UHFFFAOYSA-N
XLogP3.19
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfanyl-7-propanoyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057166
6-(4-methylphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057204
6-(3-bromophenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056998
6-(4-carboxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056617
7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057824
7-benzoyl-6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056800
(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188610
7-acetyl-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058013
6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057182
7-acetyl-10-chloro-3-methylsulfanyl-6-phenyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058017
7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508
7-butanoyl-3-methylsulfanyl-6-thiophen-2-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057062

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056926) is 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCC(=O)N1c2ccccc2-c2c([O-])nc(SC)n[n+]2C1c1cc(Cl)ccc1OC.
What is the InChIKey of 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is HBWQGBAUKPJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-4-17(27)25-15-8-6-5-7-13(15)18-19(28)23-21(30-3)24-26(18)20(25)14-11-12(22)9-10-16(14)29-2/h5-11,20H,4H2,1-3H3.
What are the key properties of 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 442.93 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).